Cs10HfInAs6
Alexandria ALEXAlex-ID: agm022407035 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D10_3_spg7
Cs3As Cs6InAs3 Cs2HfAs2 Cs5As4
2024-12-10 00:40:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022407035).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm022407035
data_agm022407035
_cell_length_a 9.80561
_cell_length_b 9.25305
_cell_length_c 19.09001
_cell_angle_alpha 90.00000
_cell_angle_beta 119.32318
_cell_angle_gamma 90.00000
_cell_volume 1510.14284
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.90349 0.75558 0.58146 1.00000
Cs2 Cs 0.90349 0.24442 0.08146 1.00000
Cs3 Cs 0.09057 0.73993 0.41157 1.00000
Cs4 Cs 0.09057 0.26007 0.91157 1.00000
Cs5 Cs 0.16226 0.93889 0.24626 1.00000
Cs6 Cs 0.16226 0.06111 0.74626 1.00000
Cs7 Cs 0.84325 0.57929 0.76123 1.00000
Cs8 Cs 0.84325 0.42071 0.26123 1.00000
Cs9 Cs 0.54835 0.77581 0.25526 1.00000
Cs10 Cs 0.54835 0.22419 0.75526 1.00000
Cs11 Cs 0.44331 0.71677 0.74842 1.00000
Cs12 Cs 0.44331 0.28323 0.24842 1.00000
Cs13 Cs 0.15775 0.39969 0.57993 1.00000
Cs14 Cs 0.15775 0.60031 0.07993 1.00000
Cs15 Cs 0.83999 0.09549 0.41712 1.00000
Cs16 Cs 0.83999 0.90451 0.91712 1.00000
Cs17 Cs 0.29734 0.25876 0.42634 1.00000
Cs18 Cs 0.29734 0.74124 0.92634 1.00000
Cs19 Cs 0.73737 0.28002 0.58693 1.00000
Cs20 Cs 0.73737 0.71998 0.08693 1.00000
Hf1 Hf 0.50442 0.87394 0.57212 1.00000
Hf2 Hf 0.50442 0.12606 0.07212 1.00000
In1 In 0.48917 0.62905 0.42235 1.00000
In2 In 0.48917 0.37095 0.92235 1.00000
As1 As 0.47875 0.58675 0.56547 1.00000
As2 As 0.47875 0.41325 0.06547 1.00000
As3 As 0.52189 0.93447 0.44085 1.00000
As4 As 0.52189 0.06553 0.94085 1.00000
As5 As 0.21505 0.56054 0.28224 1.00000
As6 As 0.21505 0.43946 0.78224 1.00000
As7 As 0.75623 0.94975 0.70462 1.00000
As8 As 0.75623 0.05025 0.20462 1.00000
As9 As 0.74347 0.49504 0.42305 1.00000
As10 As 0.74347 0.50496 0.92305 1.00000
As11 As 0.26671 0.00321 0.57450 1.00000
As12 As 0.26671 0.99679 0.07450 1.00000
